MMsINC Database Search


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MMsINC code: MMs00168615

Type: Tautomer
Formula: C₂₂H₁₈N₂O₅

SMILES:

o1cccc1CN1C(C(C(=O)c2cc(OC)ccc2)=C(O)C1=O)c1cccnc1

InChI:

InChI=1/C22H18N2O5/c1-28-16-7-2-5-14(11-16)20(25)18-19(15-6-3-9-23-12-15)24(22(27)21(18)26)13-17-8-4-10-29-17/h2-12,19,26H,13H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6204 kcal/mol

Physical Properties
Molecular Weight: 390.395 g/mol	logS: -4.17431	SlogP: 3.8236	Reactive groups: 1

Topological Properties
Globularity: 0.213335	Sterimol/B1: 4.0256	Sterimol/B2: 5.48671	Sterimol/B3: 6.21578
Sterimol/B4: 7.51836	Sterimol/L: 15.352

Surface and Volume Properties
Accessible surface: 635.029	Positive charged surface: 377.957	Negative charged surface: 257.072	Volume: 361.75
Hydrophobic surface: 490.938	Hydrophilic surface: 144.091

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00168614
ASINEX-ZINC00797972